Papyramine
PubChem CID: 443727
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| Compound Synonyms | Papyramine, C12238, (1R,12S)-4,5,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-8-ol, AC1L9F2Z, (1R,12S)-4,5,12-trimethoxy-9-azatetracyclo(7.5.2.01,10.02,7)hexadeca-2,4,6,13-tetraen-8-ol, CHEBI:31961, Q27114736, 81149-33-9 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,12S)-4,5,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JFWCEOZJEWNPOW-GQOQCBKBSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.941 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.49 |
| Compound Name | Papyramine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 317.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9494304782608696 |
| Inchi | InChI=1S/C18H23NO4/c1-21-11-4-5-18-6-7-19(16(18)8-11)17(20)12-9-14(22-2)15(23-3)10-13(12)18/h4-5,9-11,16-17,20H,6-8H2,1-3H3/t11-,16?,17?,18+/m1/s1 |
| Smiles | CO[C@H]1CC2[C@]3(CCN2C(C4=CC(=C(C=C43)OC)OC)O)C=C1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients